ID: ALA4444482

Max Phase: Preclinical

Molecular Formula: C175H285N45O58

Molecular Weight: 3947.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C175H285N45O58/c1-86(2)69-114(209-167(271)138(91(11)12)214-146(250)93(14)192-168(272)140(95(16)226)219-164(268)124(84-224)213-157(261)115(70-87(3)4)195-132(238)79-188-148(252)121(81-221)211-145(249)92(13)191-130(236)62-55-112(173(277)278)194-129(235)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-134(240)241)147(251)187-78-131(237)193-104(39-36-66-185-174(180)181)149(253)205-118(73-90(9)10)160(264)212-123(83-223)163(267)200-106(52-59-126(176)232)150(254)197-109(56-63-135(242)243)151(255)207-117(72-89(7)8)159(263)208-119(76-101-77-184-85-190-101)161(265)199-110(57-64-136(244)245)152(256)206-116(71-88(5)6)158(262)198-107(53-60-127(177)233)154(258)218-143(98(19)229)171(275)210-120(75-100-46-50-103(231)51-47-100)172(276)220-68-38-41-125(220)165(269)202-105(40-37-67-186-175(182)183)153(257)216-141(96(17)227)169(273)203-111(58-65-137(246)247)156(260)215-139(94(15)225)166(270)189-80-133(239)196-122(82-222)162(266)201-108(54-61-128(178)234)155(259)217-142(97(18)228)170(274)204-113(144(179)248)74-99-44-48-102(230)49-45-99/h44-51,77,85-98,104-125,138-143,221-231H,20-43,52-76,78-84H2,1-19H3,(H2,176,232)(H2,177,233)(H2,178,234)(H2,179,248)(H,184,190)(H,187,251)(H,188,252)(H,189,270)(H,191,236)(H,192,272)(H,193,237)(H,194,235)(H,195,238)(H,196,239)(H,197,254)(H,198,262)(H,199,265)(H,200,267)(H,201,266)(H,202,269)(H,203,273)(H,204,274)(H,205,253)(H,206,256)(H,207,255)(H,208,263)(H,209,271)(H,210,275)(H,211,249)(H,212,264)(H,213,261)(H,214,250)(H,215,260)(H,216,257)(H,217,259)(H,218,258)(H,219,268)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,277,278)(H4,180,181,185)(H4,182,183,186)/t92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-,140-,141-,142-,143-/m0/s1

Standard InChI Key:  DZSOSNHRALTKEK-JBVQSGAQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3947.46

Molecular Weight (Monoisotopic): 3945.0735

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2017)  Amylin and calcitonin receptor agonist, 

Source

Source(1):

• Patent Bioactivity Data